2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene

C9H13FO — CID 89394958

IUPAC2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCCC1=CCC(OC)C=C1F
InChIInChI=1S/C9H13FO/c1-3-7-4-5-8(11-2)6-9(7)10/h4,6,8H,3,5H2,1-2H3
InChIKeyOLAQLKXVPGVVTB-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.59
Rot. Bonds2

About 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene

2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene (PubChem CID 89394958) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene
PubChem CID89394958
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCCC1=CCC(OC)C=C1F
InChIInChI=1S/C9H13FO/c1-3-7-4-5-8(11-2)6-9(7)10/h4,6,8H,3,5H2,1-2H3
InChIKeyOLAQLKXVPGVVTB-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene (CID 89394958) is 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene is CCC1=CCC(OC)C=C1F.
What is the InChIKey of 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene?
The InChIKey is OLAQLKXVPGVVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-3-7-4-5-8(11-2)6-9(7)10/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene?
2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene has a molecular weight of 156.20 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 89394958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).